4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]benzoic acid

C18H15N2O2+ — CID 10599033

IUPAC4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(C[n+]2ccc(-c3ccncc3)cc2)cc1
InChIInChI=1S/C18H14N2O2/c21-18(22)17-3-1-14(2-4-17)13-20-11-7-16(8-12-20)15-5-9-19-10-6-15/h1-12H,13H2/p+1
InChIKeyXAEBPEWGFWXGEQ-UHFFFAOYSA-O
MW291.33 g/mol
LogP2.78
Rot. Bonds4

About 4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]benzoic acid

4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]benzoic acid (PubChem CID 10599033) has the molecular formula C18H15N2O2+ and a molecular weight of 291.33 g/mol. Its IUPAC name is 4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]benzoic acid
PubChem CID10599033
Molecular FormulaC18H15N2O2+
Molecular Weight291.33 g/mol
Exact Mass291.11
IUPAC Name4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(C[n+]2ccc(-c3ccncc3)cc2)cc1
InChIInChI=1S/C18H14N2O2/c21-18(22)17-3-1-14(2-4-17)13-20-11-7-16(8-12-20)15-5-9-19-10-6-15/h1-12H,13H2/p+1
InChIKeyXAEBPEWGFWXGEQ-UHFFFAOYSA-O
XLogP2.78
TPSA54.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]benzoic acid (CID 10599033) is 4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]benzoic acid is O=C(O)c1ccc(C[n+]2ccc(-c3ccncc3)cc2)cc1.
What is the InChIKey of 4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]benzoic acid?
The InChIKey is XAEBPEWGFWXGEQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H14N2O2/c21-18(22)17-3-1-14(2-4-17)13-20-11-7-16(8-12-20)15-5-9-19-10-6-15/h1-12H,13H2/p+1.
What are the key properties of 4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]benzoic acid?
4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]benzoic acid has a molecular weight of 291.33 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]benzoic acid is sourced from PubChem (CID 10599033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).